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Atomic geometry and electronic structure of defects in Zn3N2

Author:
Run Long   Ying Dai   Lin Yu   Baibiao Huang   Shenghao Han  


Journal:
Thin Solid Films


Issue Date:
2008


Abstract(summary):

Atomic geometry, electronic structure and formation energy of native defects in Zn 3N 2 films have been studied by means of density functional theory to interpret the different behaviors of defective Zn 3N 2. The effects of the vacancy and self-interstitial N on electronic and optical properties of zinc nitride were investigated, from which we conclude that N vacancy is responsible for n-type conduction character. Various defects may cause energy shift or gap change, which explains different optical band gap detected in Zn 3N 2 samples.[All rights reserved Elsevier].


Page:
1297-1301


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